
 CHEMBL3105203

 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.2423    1.1349   -0.7627 C   0  0  0  0  0
   -2.4135    0.3792    0.5476 C   0  0  0  0  0
   -1.7055   -0.8910    0.3491 N   0  0  0  0  0
   -0.8272   -0.8107   -0.8322 C   0  0  0  0  0
   -1.0034    0.5887   -1.2597 N   0  0  0  0  0
    0.1653    1.3238   -1.1573 C   0  0  0  0  0
    0.3025    2.5279   -1.2558 O   0  0  0  0  0
    1.2228    0.4051   -0.7383 C   0  0  0  0  0
    2.5618    0.6815   -0.5273 C   0  0  0  0  0
    3.3598   -0.3495   -0.0339 C   0  0  0  0  0
    2.8040   -1.6107    0.2393 C   0  0  0  0  0
    1.4449   -1.8624    0.0148 C   0  0  0  0  0
    0.6471   -0.8375   -0.4773 C   0  0  0  0  0
   -1.2505   -1.6866   -2.0306 C   0  0  0  0  0
   -0.3158   -2.1158   -2.9962 C   0  0  0  0  0
   -0.7188   -2.7877   -4.1544 C   0  0  0  0  0
   -2.0675   -3.0345   -4.3853 C   0  0  0  0  0
   -3.0128   -2.6255   -3.4504 C   0  0  0  0  0
   -2.6095   -1.9642   -2.2856 C   0  0  0  0  0
   -1.8092   -2.0478    1.1023 C   0  0  0  0  0
   -1.3029   -3.1116    0.7557 O   0  0  0  0  0
   -2.5810   -2.0585    2.3810 C   0  0  0  0  0
   -3.2955   -3.2226    2.6980 C   0  0  0  0  0
   -4.0181   -3.3153    3.8928 C   0  0  0  0  0
   -4.0299   -2.2484    4.7946 C   0  0  0  0  0
   -3.2962   -1.0964    4.4973 C   0  0  0  0  0
   -2.5528   -1.0142    3.3112 C   0  0  0  0  0
   -5.0138   -2.3599    6.2711 S   0  0  0  0  0
   -3.7383   -2.6680    7.5011 C   0  0  0  0  0
   -3.6251   -1.6184    8.3502 F   0  0  0  0  0
   -4.0486   -3.7530    8.2508 F   0  0  0  0  0
   -2.5136   -2.8876    6.9686 F   0  0  0  0  0
   -2.2084    2.2193   -0.6263 H   0  0  0  0  0
   -3.0356    0.8790   -1.4712 H   0  0  0  0  0
   -3.4590    0.2241    0.8248 H   0  0  0  0  0
   -1.8951    0.9272    1.3403 H   0  0  0  0  0
    2.9664    1.6675   -0.7300 H   0  0  0  0  0
    4.4178   -0.1759    0.1492 H   0  0  0  0  0
    3.4377   -2.4038    0.6318 H   0  0  0  0  0
    1.0353   -2.8480    0.2196 H   0  0  0  0  0
    0.7463   -1.9131   -2.8777 H   0  0  0  0  0
    0.0238   -3.1000   -4.8846 H   0  0  0  0  0
   -2.3810   -3.5374   -5.2961 H   0  0  0  0  0
   -4.0686   -2.8071   -3.6339 H   0  0  0  0  0
   -3.3784   -1.6425   -1.5882 H   0  0  0  0  0
   -3.2846   -4.0724    2.0164 H   0  0  0  0  0
   -4.5651   -4.2313    4.1083 H   0  0  0  0  0
   -3.2835   -0.2540    5.1866 H   0  0  0  0  0
   -1.9361   -0.1366    3.1537 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
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 12 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 44  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
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 29 32  1  0  0  0
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 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3105203

>  <PubChem CID>
71607066

>  <Formula>
C24H17F3N2O2S

>  <Molecular Weight>
454.467000

>  <IUPAC Name>
9b-phenyl-1-[4-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydroimidazo[2,1-a]isoindol-5-one

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(C2(N1C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)SC(F)(F)F

>  <Isomeric SMILES>
C1CN(C2(N1C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)SC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H17F3N2O2S/c25-24(26,27)32-18-12-10-16(11-13-18)21(30)28-14-15-29-22(31)19-8-4-5-9-20(19)23(28,29)17-6-2-1-3-7-17/h1-13H,14-15H2

>  <InChI Key>
AAADMRIIAVPPNA-UHFFFAOYSA-N

